5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid

C13H19NO3S — CID 60721960

IUPAC5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-8(2)4-5-9(3)14-12(15)10-6-7-11(18-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZZGALCNBJGHJDL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.00
Rot. Bonds6

About 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid

5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 60721960) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID60721960
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-8(2)4-5-9(3)14-12(15)10-6-7-11(18-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZZGALCNBJGHJDL-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 115730420
5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 119182927
5-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 120552775
5-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 115582897
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 106283538
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]thiophene-2-carboxamide
CID 79030843
N-[(2S)-1-aminopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 131159537
2-(5-methylhexan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63614412
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
N-(1-aminopropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 63733398
5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid
CID 107870298
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid (CID 60721960) is 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid is CC(C)CCC(C)NC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is ZZGALCNBJGHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8(2)4-5-9(3)14-12(15)10-6-7-11(18-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid?
5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 60721960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).